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Information card for entry 4320331
Preview
| Coordinates | 4320331.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23.5 H13 Cl Cr0.5 O6.5 S16 |
|---|---|
| Calculated formula | C23.5 H13 Cl Cr0.5 O6.5 S16 |
| Title of publication | β''-(BEDT-TTF)4[(H3O)Cr(C2O4)3]CH2Cl2: Effect of Included Solvent on the Structure and Properties of a Conducting Molecular Charge-Transfer Salt |
| Authors of publication | Samina Rashid; Scott S. Turner; Delphine Le Pevelen; Peter Day; Mark E. Light; Michael B. Hursthouse; Steven Firth; Robin J. H. Clark |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2001 |
| Journal volume | 40 |
| Pages of publication | 5304 - 5306 |
| a | 10.28 ± 0.0004 Å |
| b | 19.7144 ± 0.0011 Å |
| c | 34.7368 ± 0.0019 Å |
| α | 90° |
| β | 93.858 ± 0.003° |
| γ | 90° |
| Cell volume | 7023.9 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1498 |
| Residual factor for significantly intense reflections | 0.0506 |
| Weighted residual factors for significantly intense reflections | 0.105 |
| Weighted residual factors for all reflections included in the refinement | 0.1316 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0859 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4320331.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4320331.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4320331.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4320331.cif |
| 17235 | 2011-04-05 | ../uploads/cif-deposit/cod/cif Adding structures of 4320331 via cif-deposit CGI script. |
4320331.cif |
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Users of the data should acknowledge the original authors of the
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